Department of Pharmacy, Navy Anqing Hospital, Anqing, Anhui Province, China.
Department of Pharmacy, Anqing First People's Hospital of Anhui Medical University, Anhui Province, China.
Curr Comput Aided Drug Des. 2024;20(5):590-597. doi: 10.2174/1573409920666230823161355.
To explore the mechanism of Maiwei Dihuang decoction in the treatment of non-small cell lung cancer (NSCLC) by using network pharmacology and LC-MS technology.
The effective components in Maiwei Dihuang decoction were detected by liquid chromatography- mass spectrometry (LC-MS). Use the SuperPred database to collect the relevant targets of the active ingredients of Mai Wei Di Tang, and then collect the relevant targets of nonsmall cell lung cancer from GeneCards, DisgenNET and OMIM databases. On this basis, PPI network construction, GO enrichment analysis and KEGG pathway annotation analysis were carried out for target sites. Finally, AutoDock Vina is used for molecular docking.
We further screened 16 effective Chinese herbal compounds through LC-MS combined with ADME level. On this basis, we obtained 77 core targets through protein interaction network analysis. Through GO, KEGG analysis and molecular docking results, we finally screened out the potential targets of Maiwei Dihuang Decoction for NSCLC: TP53, STAT3, MAPK3.
Maiwei Dihuang decoction may play a role in the treatment of NSCLC by coregulating TP53/STAT3/MAPK3 signal pathway.
运用网络药理学和 LC-MS 技术探讨麦味地黄汤治疗非小细胞肺癌（NSCLC）的作用机制。
采用液相色谱-质谱联用（LC-MS）技术检测麦味地黄汤中的有效成分。利用 SuperPred 数据库收集麦味地黄汤活性成分的相关靶点，然后从 GeneCards、DisgenNET 和 OMIM 数据库中收集非小细胞肺癌的相关靶点。在此基础上，对靶位进行 PPI 网络构建、GO 富集分析和 KEGG 通路注释分析，最后采用 AutoDock Vina 进行分子对接。
通过 LC-MS 结合 ADME 水平，进一步筛选出 16 种有效的中药化合物。在此基础上，通过蛋白质相互作用网络分析获得 77 个核心靶点。通过 GO、KEGG 分析和分子对接结果，最终筛选出麦味地黄汤治疗 NSCLC 的潜在靶点：TP53、STAT3、MAPK3。
麦味地黄汤可能通过核心调控 TP53/STAT3/MAPK3 信号通路发挥治疗 NSCLC 的作用。
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